S Ponkarpagam, K Pavithra, V Dharaniprabha, P Ponlakshmi, Kuppanagounder P Elango
{"title":"A Highly Selective and Sensitive 8-Hydroxyquinoline-Based Chemodosimeter for Turn-on Fluorescent Detection of Cyanide: Spectral and TD-DFT Studies.","authors":"S Ponkarpagam, K Pavithra, V Dharaniprabha, P Ponlakshmi, Kuppanagounder P Elango","doi":"10.1007/s10895-025-04554-x","DOIUrl":"https://doi.org/10.1007/s10895-025-04554-x","url":null,"abstract":"<p><p>A simple 8-hydroxyquinoline-based chemodosimeter R was developed to detect CN<sup>-</sup> with high selectivity and sensitivity. The receptor R distinguished CN<sup>-</sup> over other competing anions via a unique greenish-yellow fluorescence turn-on response resulting from the deprotonation, followed by a nucleophilic addition mechanism as evidenced by NMR and LC-MS analysis. The addition of CN<sup>-</sup> to the olefinic bond interrupts the π-conjugation of the R and disturbs the ICT process, which instantly triggers the fluorescence turn-on response in R. The Job's plot analysis revealed a 1:1 binding stoichiometry between R and CN<sup>-</sup>, with a strong binding affinity of 4.365 × 10<sup>4</sup> M<sup>-1</sup>. Theoretical studies reiterated the proposed sensing mechanism and uncovered the correlation between conformational constraints and fluorescence response. The remarkably low detection limit of R (0.3 µM), high specificity, anti-interference ability, and rapid optical responses of R towards CN<sup>-</sup> motivated us to develop portable test strips and test buds coated with R for facile and on-site detection of CN<sup>-</sup> ions.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145075020","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Mariam Rashad, Fawzi Elsebaei, Zeinab Awad Sheribah, Mohamed Ibrahim Walash
{"title":"Plasmon-Enhanced Fluorescence Determination of Tamsulosin Using Silver Nanoparticles: A Green Analytical Strategy.","authors":"Mariam Rashad, Fawzi Elsebaei, Zeinab Awad Sheribah, Mohamed Ibrahim Walash","doi":"10.1007/s10895-025-04545-y","DOIUrl":"https://doi.org/10.1007/s10895-025-04545-y","url":null,"abstract":"<p><p>A novel, simple, and highly sensitive spectrofluorometric method was developed for the quantification of Tamsulosin (TAM) in methanol, utilizing silver nanoparticles (AgNPs) as fluorescence enhancers. The AgNPs formed colloidal dispersions with particle sizes ranging between 5 and 50 nm, enhancing TAM's native fluorescence through a catalytic interaction. Fluorescence emission was measured at 315 nm after excitation at 285 nm, and the method exhibited linearity in the range of 100-500 ng/ml. The method was successfully applied to the assay of two commercial TAM capsule formulations obtained from a local pharmacy. Validation was carried out in accordance with International Council for Harmonisation (ICH) guidelines, confirming the method's accuracy, precision, and robustness. Furthermore, the ecological impact of the proposed method was evaluated using greenness assessment tools, including AGREE and the Analytical Eco-Scale, demonstrating its sustainability in terms of solvent use, chemical consumption, energy efficiency, and waste reduction.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145075035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pooja Kumari, Prabhakar Singh, Amit Kumar, Ashok Kumar, Archana Kumari
{"title":"Green Synthesis of Carbon Dots from Lemon Leave: A Fluorescent Probe for Mercury (ii) Ion Detection and Biological Applications.","authors":"Pooja Kumari, Prabhakar Singh, Amit Kumar, Ashok Kumar, Archana Kumari","doi":"10.1007/s10895-025-04553-y","DOIUrl":"https://doi.org/10.1007/s10895-025-04553-y","url":null,"abstract":"<p><p>Heavy metal ion pollutants pose serious threats to human health and the environment due to their toxicity. An intuitive and convenient technique for detecting heavy metal ions is vital for qualitative monitoring and food safety. In this work, carbon dots (L-CDs) are prepared from a green source (lemon leaves) using a hydrothermal process, yielding a quantum of approximately 12.4%. These L-CDs exhibited excellent selectivity and sensitivity towards Hg<sup>2+</sup> ions, with a limit of detection (LOD) of 0.23 nM and a wide linear range of 0-8 nM. This detection system may follow a dynamic quenching mechanism, characterized by fluorescent lifetime decay and zeta potential analysis. In addition, it was applied to detect Hg<sup>2+</sup> ions in real water samples (coal water and industrial water), with recovery rates ranging from 98 to 102%, and relative standard deviations were 0.2-0.6%. Furthermore, the low cytotoxicity and small particle size of the L-CDs also make them suitable for use in antioxidant activity as well as HeLa cell imaging. Overall, this research represents a promising candidate in the field of environmental monitoring, food safety, and biomedical research.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145075070","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Qizhi Wang, Li Xiong, Junjie Shi, Zongyuan Wu, Keying Zhang, Tao Zhang
{"title":"Theoretical Study of the Effect of the Terminal Groups of Triphenylamine Donors on the Photophysical Properties of D-A-π-A Dye Sensitizers.","authors":"Qizhi Wang, Li Xiong, Junjie Shi, Zongyuan Wu, Keying Zhang, Tao Zhang","doi":"10.1007/s10895-025-04546-x","DOIUrl":"https://doi.org/10.1007/s10895-025-04546-x","url":null,"abstract":"<p><p>In this paper, a set of D-A-π-A type sensitizers with a triphenylamine core as an electron donor were investigated by using the DFT/TD-DFT method. With the aim of finding the most suitable substitution by adding extra donor groups to triphenylamine. The donor fragments are acetyl (TPA-1), benzene with acetyl (TPA-2), triphenylamine (TPA-3), and triphenylamine with acetyl (TPA-4). Extension of the donor groups in TPA-1 to TPA-3 dyes results in a progressive reduction of the energy gap (2.31 eV< 2.16 eV< 1.83 eV), accompanied by a red-shift in their UV-Vis absorption maxima (491.71 nm< 510.54 nm< 524.47 nm). It is mainly attributed to the fact that the addition of acetyl groups destroys the original donor conjugate structure, which reduces the degree of π-electron delocalization of the system. In other words, the mindless expansion of the donor structure is not a reasonable way to improve the performance of DSSCs. In addition, TPA-3 shows excellent advantages in excited state properties, photovoltaic parameters, and global chemical reactivity descriptors, which makes it one of the most beneficial sensitizers in the prospect of this paper.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145075215","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Linghuan Li, Huapeng Sun, Anlin Zhang, Yu Zhang, Min Zhong, Bin Deng
{"title":"The Preparation of orange-red Luminescence ZnLa<sub>4</sub>(SiO<sub>4</sub>)<sub>3</sub>O: Sm<sup>3+</sup> Phosphors with High Thermal Stability and their Application in LEDs.","authors":"Linghuan Li, Huapeng Sun, Anlin Zhang, Yu Zhang, Min Zhong, Bin Deng","doi":"10.1007/s10895-025-04529-y","DOIUrl":"https://doi.org/10.1007/s10895-025-04529-y","url":null,"abstract":"<p><p>A series of orange-red ZnLa<sub>4</sub>(SiO<sub>4</sub>)<sub>3</sub>O:xSm<sup>3+</sup> (ZLSO:xSm<sup>3+</sup>) (x = 0.2, 0.5, 1, 2, 5, 10, 20, 30, and 35 mol%) phosphors were synthesized via high-temperature solid-state reaction. In this experiment, the lattice environment, phase purity, element distribution, photoluminescence (PL) spectra, thermal stability at different temperatures, and color purity of the ZLSO: Sm<sup>3+</sup> phosphors were characterized. High-resolution transmission electron microscopy confirms the high crystallinity of the sample. When stimulated at the ideal wavelength of 403 nm, the ZLSO: Sm<sup>3+</sup> phosphors displayed four significant emission peaks located at 562 nm, 599 nm, 648 nm, and 711 nm. The phosphor's emission intensity was maximized when the Sm<sup>3+</sup> doping concentration was 2 mol%. Additionally, at 420 K, the ZLSO: Sm<sup>3+</sup> phosphor retained 86% of its initial emission intensity. The phosphor's internal quantum efficiency (IQE) was determined to be 45.3%. During the experiments, it was found that the color purity of phosphors varied with Sm<sup>3+</sup> doping levels, but in all cases, it exceeded 98%. Additionally, white light-emitting diodes (w-LEDs) and red LEDs were effectively created by utilizing a 403 nm near-ultraviolet (n-UV) chip in conjunction with the prepared phosphors. The CIE (Commission International de l'Eclairage) coordinates of the obtained w-LED were (0.337, 0.334), with a color rendering index (CRI, R<sub>a</sub>) reaching 95. The experimental data suggest that the ZLSO: Sm<sup>3+</sup> orange-red phosphors hold great potential for use in lighting and optoelectronic applications.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145075188","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Kar Kit Thong, Muhammad Ameerullah Sahudin, Khairun Nasriah Azmi, Muhammad Kumayl Abdulwahab, Muhammad Hakim Muhamad Adzrill, Saodah Nurul Nabihah Mohd Zakariah, Siti Munirah Saharin
{"title":"Synthesis and Optical Binding Evaluation of Indole-Based Ligand with Coumarin.","authors":"Kar Kit Thong, Muhammad Ameerullah Sahudin, Khairun Nasriah Azmi, Muhammad Kumayl Abdulwahab, Muhammad Hakim Muhamad Adzrill, Saodah Nurul Nabihah Mohd Zakariah, Siti Munirah Saharin","doi":"10.1007/s10895-025-04541-2","DOIUrl":"https://doi.org/10.1007/s10895-025-04541-2","url":null,"abstract":"<p><p>Coumarin is frequently used as a fragrance material, for example as a fragrance enhancer or a stabilizer. High consumption of coumarin can pose several health hazards due to its potential toxicity and anticoagulant effect. In recent years, alternative methods for coumarin detection that are simpler and faster have been invented using different organic compounds such as cyclodextrins as optical sensing materials. This study mainly emphasized the synthesis and characterization of indole Schiff base ligand as well as their interactions with coumarin. In the first stage, indole Schiff base ligand (compound 2) was synthesized via condensation reactions. The reaction progress was tracked using thin-layer chromatography (TLC), confirming its completion. The resulting yellowish-orange precipitate was subsequently characterized using nuclear magnetic resonance spectroscopy (NMR), Fourier transform infrared spectroscopy with attenuated total reflectance (FTIR-ATR), and also Differential Scanning Calorimetry (DSC). The second stage of this research involved the interaction studies between the indole Schiff base ligand with coumarin via UV-Vis titration method, fluorescence titration and Job's plot analysis. The result indicates that compound 2 was able to bind to coumarin strongly with a high binding constant, K<sub>b</sub> = (1.11 ± 0.1) × 10<sup>5</sup> M<sup>-1</sup>, with a 40% hypochromic effect and a red shift was observed for 4.5 nm. In conclusion, compound 2 was believed to show good potential as sensing material in the future solid-state chemosensor to detect coumarin in food and personal care products.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145075155","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Aristeo Garrido Hernández, Joan Reyes Miranda, Sebastián Diaz De La Torre, Giovanni García Domínguez
{"title":"Influence of Morphology on Luminescent and Structural Properties of Eu<sup>3+</sup>-Doped Hydroxyapatite Powders Sintered by Spark Plasma Sintering.","authors":"Aristeo Garrido Hernández, Joan Reyes Miranda, Sebastián Diaz De La Torre, Giovanni García Domínguez","doi":"10.1007/s10895-025-04538-x","DOIUrl":"https://doi.org/10.1007/s10895-025-04538-x","url":null,"abstract":"<p><p>This study investigates the microstructure, phase stability, hardness, and luminescent properties of europium-doped hydroxyapatite (HA: Eu) powders synthesized via the hydrothermal method and sintered by spark plasma sintering (SPS) at 900 °C. The morphology of the powders was controlled using different glycerol concentrations, yielding plate-like (L/D = 2.09), rod-like (L/D = 1.61), and elongated spherical morphologies. X-ray diffraction confirmed the retention of the hexagonal HA phase after sintering, with crystallite sizes ranging from 47.5 nm to 75.5 nm. The densification of sintered samples reached up to 96.45%, with HA3S (plate-like morphology) achieving the highest value. Photoluminescence analysis revealed characteristic emission peaks of Eu³⁺ at 574-631 nm under 394 nm excitation, with a migration fraction from Ca²⁺(I) to Ca²⁺(II) of 67% for the smallest particle size. Mechanical testing showed that the microhardness varied significantly with porosity and morphology, with HA3S reaching a maximum hardness of 5.67 GPa, compared to 2.1 GPa for HA1S. These results highlight the importance of morphological control in tailoring the optical and mechanical properties of Eu³⁺-doped HA for biomedical applications.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145075056","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Study on Excellent Photophysical Properties of an Asymmetric B-N-O Doped Bright Blue Fluorescent Dye with Strong Acid Resistance.","authors":"Lei Zhao, Feng Jin","doi":"10.1007/s10895-025-04556-9","DOIUrl":"https://doi.org/10.1007/s10895-025-04556-9","url":null,"abstract":"<p><p>Through a series of classical reactions, the organic fluorescent molecule with 15-(5,9-dioxa-13b-boranaphtho[3,2,1-de]anthracen-7-yl)-10-phenyl-10,15-dihydrobenzofuro[3,2-a]indolo[3,2-c]carbazole (DPDC) as electron acceptor and carbazole group as electron donor was reproduced. Then the optical properties of DPDC in CH<sub>3</sub>SO<sub>3</sub>H、HCL、H<sub>2</sub>SO<sub>4</sub>、HNO<sub>3</sub> and other strongly acidic solutions were mainly discussed. The UV absorption shows that the absorption band near ~ 373 nm is mainly attributed to the structural strong absorption band of the n-π* electronic transition of the carbazole part and its adjacent conjugated molecule, and the addition of acidic solution has essentially no effect on the UV absorption of DPDC. The results of fluorescence test manifest that DPDC can still maintain excellent fluorescence emission and fluorescence stability under acidic conditions. Transmission electron microscopy results show that the addition of acidic solution changes DPDC from irregular clusters to uniform spheres. The highest occupied molecular orbital (HOMOs, EHOMO=-5.0012 eV) and the lowest unoccupied molecular orbital (LUMOs, ELUMO = 1.8096 eV) energy levels, band gap (∆ E = 3.1916 eV) and crystal configuration results further confirm the electrochemical and structural stability of DPDC. These data indicate that DPDC is expected to be a potential material for stable acid-resistant organic luminescent materials, which explores the possibility of DPDC for more applications, such as being applied to material surfaces as acid-resistant dyes.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145075150","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Photophysical and Optical Properties of β-keto Carboxylate Tb(III) Complexes with Heterocyclic Sensitizers.","authors":"Shagun Goyat, Vaishnavi Lather, Aarti Khatkar, Pratibha Ahlawat, Poonam Kumari, Bhawna Rathee, Rajesh Kumar","doi":"10.1007/s10895-025-04542-1","DOIUrl":"https://doi.org/10.1007/s10895-025-04542-1","url":null,"abstract":"<p><p>Octa-coordinated terbium complexes containing β-ketocarboxylic acid (L) as main ligand and 1,10-phenanthroline, neocuproine, 2,2-bipyridyl and 2,2-biquinoline as auxiliary ligands have been extensively explored for their optical and photoluminescent properties. Spectroscopic investigations IR and NMR verify that Tb(III) binds to ligand with O-atom and the auxiliary moiety through N-atom. XRD data reveal sharp peaks, indicating the crystalline nature of complexes. The photoluminescence emission spectra for all complexes exhibit a distinct peak at 546 nm, attributed to the <sup>5</sup>D<sub>4</sub>→<sup>7</sup>F<sub>5</sub> transition, which is responsible for green luminescence on exposure to UV light. Additionally, Commission Internationale de l'Éclairage (CIE) color coordinates indicate that synthesized complexes exhibit a green luminous nature. All complexes demonstrated good color purity values. Green luminescence and high thermal stability (210 ℃) of these complexes could be beneficial for developing effective light conversion devices for display and lighting systems. The J-O parameter (Ω<sub>2</sub>, Ω<sub>4</sub>, Ω<sub>6</sub>) and intensity ratio were also calculated to ascertain the coordination environment around the metal ion. Furthermore, we explored the potential application of these complexes in forensic science for latent fingerprint detection, demonstrating their efficacy as enhanced labeling agents. This study establishes a foundation for further research into the utilization of lanthanide complexes in optical applications and forensic investigations.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145075079","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Muneera S M Al-Saleem, Yousef E Mukhrish, Bharath Kumar Chagaleti, Jehan Y Al-Humaidi, Kathiravan Mk, Ali Oubella, Reda A Haggam
{"title":"Exploration of Novel Pyrazole Derivatives: Design, Synthesis, and Integrated Biological Profiling (In Vitro and In Silico) of Their Antioxidant, Antibacterial, and Antimitotic Properties.","authors":"Muneera S M Al-Saleem, Yousef E Mukhrish, Bharath Kumar Chagaleti, Jehan Y Al-Humaidi, Kathiravan Mk, Ali Oubella, Reda A Haggam","doi":"10.1007/s10895-025-04555-w","DOIUrl":"https://doi.org/10.1007/s10895-025-04555-w","url":null,"abstract":"<p><p>This study investigates the biological activities of synthetic derivatives 7a-b, focusing on antioxidant, antibacterial, antimitotic, and mitotic index assays after NMR and mass spectrometry characterization. Derivative 7b showed superior antioxidant activity, with 75.19 ± 0.11% inhibition at 2.5 µmol/mL and an IC<sub>50</sub> of 0.85 ± 0.02 µmol/mL, outperforming 7a (IC<sub>50</sub> = 1.44 ± 0.13 µmol/mL). In antibacterial tests, 7b inhibited Staphylococcus aureus (16.3 mm zone), while 7a showed limited effects, particularly against Gram-negative bacteria. For antimitotic activity, 7b inhibited 60% of seed germination, while 7a had no effect. The mitotic index revealed that 7b inhibited up to 80% at 20 µmol/mL, similar to colchicine, whereas 7a had minimal impact. Overall, 7b demonstrated strong antioxidant, antibacterial, and antimitotic potential, while 7a showed lower activity across all tests. On the in-silico level, compound 7a demonstrated strong binding affinities across three biological targets. Against the antioxidant target Kelch-Neh2, it achieved a docking score of -9.08 kcal/mol and formed interactions with 14 residues, including Thr560. For antibacterial activity, it outperformed standard drugs with a docking score of -6.77 kcal/mol and hydrogen bonding to DNA gyrase residues Gly77 and Asn46. In anti-mitotic studies, it showed a docking score of -7.19 kcal/mol, forming stable interactions with the tubulin binding pocket, including Asn258. On the same compound, ADME analysis reveals high absorption and moderate interaction with P-glycoprotein. Toxicity predictions suggest a non-carcinogenic, non-mutagenic, non-cytotoxic, and non-immunotoxic profile. Density Functional Theory (DFT) indicated favorable electronic properties, including a low energy gap (0.2011 eV), moderate dipole moment, and high softness, supporting good bioactivity and stability. Molecular dynamics simulations confirmed structural stability of all three complexes over 100 ns, with RMSD values within 1.2-2.4 Å. MM-GBSA binding free energy analyses further supported stable binding, with ΔGbind values remaining strongly negative across simulation time frames. PCA and PDF analyses demonstrated consistent conformational stability for compound 7a compared to reference compounds, while Free Energy Landscape plots indicated stable and energetically favorable conformational states.</p>","PeriodicalId":15800,"journal":{"name":"Journal of Fluorescence","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145069756","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}